Structure of PDB 2ekt Chain A Binding Site BS01

Receptor Information
>2ekt Chain A (length=153) Species: 9755 (Physeter catodon) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLK
TEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELG
YQG
Ligand information
Ligand ID6HE
InChIInChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(37)38)31(36-27)14-25-17(4)16(3)24(33-25)13-29-22(9-2)19(6)28(35-29)15-30(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-13-,25-14-,26-12-,27-12-,28-15-,29-13-,30-15-,31-14-;
InChIKeySRARRCZCGQSASC-KUDQXVJQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C1[N@]2[Fe@]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C
ACDLabs 12.01O=C(O)CCc8c(c1n5c8C=C4C(=C(C3=Cc6c(\C=C)c(c7C=C2C(\C=C)=C(C(=C1)N2[Fe]5(N34)n67)C)C)C)C)C
OpenEye OEToolkits 1.7.0Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)C
CACTVS 3.370CC1=C(C)C2=Cc3n4c(C=C5[N]6C(=Cc7n8c(C=C1[N]2[Fe]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C
OpenEye OEToolkits 1.7.0Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe@@]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)C
FormulaC32 H30 Fe N4 O2
Name6-METHY-6-DEPROPIONATEHEMIN
ChEMBL
DrugBank
ZINC
PDB chain2ekt Chain A Residue 154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ekt Structure and ligand binding properties of myoglobins reconstituted with monodepropionated heme: functional role of each heme propionate side chain
Resolution1.1 Å
Binding residue
(original residue number in PDB)		F43 H64 T67 V68 L89 S92 H93 H97 I99 Y103
Binding residue
(residue number reindexed from 1)		F43 H64 T67 V68 L89 S92 H93 H97 I99 Y103
Annotation score3
Enzymatic activity
Enzyme Commision number 1.11.1.-
1.7.-.-
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0098809 nitrite reductase activity
Biological Process
GO:0015671 oxygen transport
GO:0019430 removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm
GO:0016528 sarcoplasm
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ekt, PDBe:2ekt, PDBj:2ekt
PDBsum2ekt
PubMed17636874
UniProtP02185|MYG_PHYMC Myoglobin (Gene Name=MB)

[Back to BioLiP]